1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene

C12H13ClF3NO2 — CID 143880366

IUPAC1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene
SMILESCCC(C)c1cc(C(F)(F)F)c(C)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H13ClF3NO2/c1-4-6(2)8-5-9(12(14,15)16)7(3)11(10(8)13)17(18)19/h5-6H,4H2,1-3H3
InChIKeyMXZXLFGBACMBHG-UHFFFAOYSA-N
MW295.69 g/mol
LogP5.09
Rot. Bonds3

About 1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene

1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene (PubChem CID 143880366) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is 1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene
PubChem CID143880366
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene
SMILESCCC(C)c1cc(C(F)(F)F)c(C)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H13ClF3NO2/c1-4-6(2)8-5-9(12(14,15)16)7(3)11(10(8)13)17(18)19/h5-6H,4H2,1-3H3
InChIKeyMXZXLFGBACMBHG-UHFFFAOYSA-N
XLogP5.09
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.69
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131861051
1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325575
3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
CID 89226929
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
CID 121234506
1,2-dichloro-3-nitro-4-(trifluoromethyl)benzene
CID 15103062
2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene
CID 117059498
1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene
CID 171006784
1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 171026360
3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 131370733

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene (CID 143880366) is 1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene is CCC(C)c1cc(C(F)(F)F)c(C)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene?
The InChIKey is MXZXLFGBACMBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-4-6(2)8-5-9(12(14,15)16)7(3)11(10(8)13)17(18)19/h5-6H,4H2,1-3H3.
What are the key properties of 1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene?
1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene has a molecular weight of 295.69 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 143880366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).